MMsINC Database Search


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MMsINC code: MMs02154115

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C20H19NO6/c1-13(22)27-17-10-9-14(12-18(17)25-2)11-16(20(24)26-3)21-19(23)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,21,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.783 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.68235	SlogP: 2.5644	Reactive groups: 0

Topological Properties
Globularity: 0.0364423	Sterimol/B1: 3.34586	Sterimol/B2: 3.78552	Sterimol/B3: 3.82172
Sterimol/B4: 6.70201	Sterimol/L: 19.4329

Surface and Volume Properties
Accessible surface: 636.307	Positive charged surface: 411.615	Negative charged surface: 224.692	Volume: 342.25
Hydrophobic surface: 540.388	Hydrophilic surface: 95.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.